Information card for entry 1514631

Structure parameters

• Formula: C15 H15 F N4 O4
• Calculated formula: C15 H15 F N4 O4
• SMILES: c12c(C(=O)N(C(=O)N1C)C)n(cn2)C.c1ccc(cc1C(=O)O)F
• Title of publication: The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal
• Authors of publication: Bučar, Dejan-Krešimir; Day, Graeme M.; Halasz, Ivan; Zhang, Geoff G. Z.; Sander, John R. G.; Reid, David G.; MacGillivray, Leonard R.; Duer, Melinda J.; Jones, William
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 4417
• a: 8.78113 ± 0.00087 Å
• b: 10.06607 ± 0.00056 Å
• c: 10.5609 ± 0.0014 Å
• α: 105.871 ± 0.0058°
• β: 72.7172 ± 0.0063°
• γ: 71.1516 ± 0.0063°
• Cell volume: 769.83 ± 0.16 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• RFsqd: 0.021
• Goodness-of-fit parameter for all reflections: 7.53
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No